methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 560616
• 分子式: C22H19F3N4O2
• 平均质量: 428.4070696
• 单一同位素质量: 428.14601053
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H19F3N4O2/c1-14-18(26-21(30-14)16-9-6-10-17(11-16)22(23,24)25)12-29(2)13-19-27-20(28-31-19)15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3
• InChIKey: SRGVSVUAIKCGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.749411
• LogD (pH = 7.4): 5.2081113
• Log P: 5.2186265
• 摩尔折射率: 130.9797 cm^3
• 极化性: 41.373154 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.26
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6